#------------------------------------------------------------------------------ #$Date: 2021-09-14 02:03:52 +0300 (Tue, 14 Sep 2021) $ #$Revision: 269123 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/82/7708287.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7708287 loop_ _publ_author_name 'Bashkurov, Roman' 'Fridman, Natalia' 'Bravo-Zhivotovskii, Dmitry' 'apeloig, yitzhak' _publ_section_title ; Synthesis, Isolation and Characterization of a Stable Lithium Stannenolate. A Keto or an Enol Tautomer? ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT02843J _journal_year 2021 _chemical_formula_moiety 'C37 H73 Li O5 Si2 Sn' _chemical_formula_sum 'C37 H73 Li O5 Si2 Sn' _chemical_formula_weight 779.76 _chemical_name_common 'Dimitry820b (Roman)' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2021-07-13 deposited with the CCDC. 2021-09-13 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 117.180(7) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 20.164(6) _cell_length_b 11.224(4) _cell_length_c 20.735(6) _cell_measurement_reflns_used 6523 _cell_measurement_temperature 200(2) _cell_measurement_theta_max 24.174 _cell_measurement_theta_min 2.124 _cell_volume 4175(2) _computing_cell_refinement 'APEX2 v2010.7-0 (Bruker AXS)' _computing_data_collection 'Bruker Instrument Service v2010.7.0.0' _computing_data_reduction 'SAINT V7.68A (Bruker AXS, 2009)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 200(2) _diffrn_detector_area_resol_mean 95 _diffrn_measured_fraction_theta_full 0.985 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device_type 'APEX2 (Bruker AXS)' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1127 _diffrn_reflns_av_unetI/netI 0.1158 _diffrn_reflns_Laue_measured_fraction_full 0.985 _diffrn_reflns_Laue_measured_fraction_max 0.985 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 26228 _diffrn_reflns_point_group_measured_fraction_full 0.985 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_theta_full 24.174 _diffrn_reflns_theta_max 24.174 _diffrn_reflns_theta_min 2.124 _exptl_absorpt_coefficient_mu 0.706 _exptl_absorpt_correction_T_max 0.919 _exptl_absorpt_correction_T_min 0.863 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS)' _exptl_crystal_colour violet _exptl_crystal_density_diffrn 1.241 _exptl_crystal_description plate _exptl_crystal_F_000 1664 _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.090 _refine_diff_density_max 0.999 _refine_diff_density_min -0.805 _refine_diff_density_rms 0.095 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.975 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 429 _refine_ls_number_reflns 6523 _refine_ls_number_restraints 416 _refine_ls_restrained_S_all 0.949 _refine_ls_R_factor_all 0.1067 _refine_ls_R_factor_gt 0.0453 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0322P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0820 _refine_ls_wR_factor_ref 0.1025 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3970 _reflns_number_total 6523 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02843j2.cif _cod_data_source_block Dimitry820b _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7708287 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.883 _shelx_estimated_absorpt_t_max 0.939 _shelx_res_file ; dimitry820b.res created by SHELXL-2014/7 TITL mo_dimitry820b_0m_a.res in P2(1)/n REM Old TITL mo_dimitry820b_0m in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.137, Rweak 0.006, Alpha 0.066, Orientation as input REM Formula found by SHELXT: C35 Li N3 O4 Si2 Sn CELL 0.71073 20.1645 11.2242 20.7352 90 117.18 90 ZERR 4 0.006 0.0035 0.0063 0 0.007 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Li O Si Sn UNIT 148 292 4 20 8 4 DELU SIMU L.S. 10 PLAN 18 SIZE 0.09 0.15 0.18 TEMP -73 CONF BOND $H LIST 6 MORE -1 fmap 2 acta OMIT -4 3 9 OMIT 1 0 1 OMIT 1 1 0 OMIT -2 3 12 REM REM REM WGHT 0.032200 FVAR 0.22124 SN1 6 0.774352 0.375450 0.541291 11.00000 0.02676 0.02787 = 0.02242 0.00027 0.01146 0.00102 SI1 5 0.762019 0.596125 0.487156 11.00000 0.03231 0.02783 = 0.02843 0.00134 0.01310 -0.00026 SI2 5 0.658086 0.311788 0.562555 11.00000 0.02961 0.03349 = 0.02870 -0.00039 0.01697 -0.00085 O1 4 0.662519 0.296951 0.382083 11.00000 0.02863 0.04552 = 0.02421 -0.00255 0.00810 0.00570 O2 4 0.480011 0.363848 0.271747 11.00000 0.03905 0.06208 = 0.03652 -0.00873 0.01208 -0.00366 O3 4 0.508927 0.133993 0.312488 11.00000 0.05083 0.06814 = 0.03904 0.00714 0.00615 -0.02003 O4 4 0.581349 0.114776 0.230452 11.00000 0.04651 0.05179 = 0.04871 0.00178 0.01157 0.00165 O5 4 0.550867 0.345374 0.188618 11.00000 0.04260 0.04622 = 0.03772 0.00305 0.01165 -0.00310 C1 1 0.836004 0.694311 0.562336 11.00000 0.04474 0.03576 = 0.03646 -0.00062 0.01198 -0.01180 C2 1 0.827653 0.690998 0.632057 11.00000 0.08103 0.06976 = 0.03829 -0.01832 0.01492 -0.02402 AFIX 137 H2A 2 0.779579 0.725815 0.622906 11.00000 -1.50000 H2B 2 0.868085 0.736814 0.669900 11.00000 -1.50000 H2C 2 0.829948 0.608242 0.648013 11.00000 -1.50000 AFIX 0 C3 1 0.834839 0.824023 0.540903 11.00000 0.08470 0.03850 = 0.07161 0.00122 0.01120 -0.02113 AFIX 137 H3A 2 0.836747 0.828479 0.494578 11.00000 -1.50000 H3B 2 0.878074 0.865421 0.578348 11.00000 -1.50000 H3C 2 0.788946 0.861839 0.535959 11.00000 -1.50000 AFIX 0 C4 1 0.912794 0.642702 0.580623 11.00000 0.03475 0.07731 = 0.08314 0.00436 0.01330 -0.01270 AFIX 137 H4A 2 0.913964 0.558102 0.592787 11.00000 -1.50000 H4B 2 0.951048 0.685592 0.622101 11.00000 -1.50000 H4C 2 0.922557 0.651352 0.538694 11.00000 -1.50000 AFIX 0 C5 1 0.665996 0.673672 0.436724 11.00000 0.03879 0.03181 = 0.03830 0.00747 0.01090 0.00287 C6 1 0.632555 0.705165 0.486898 11.00000 0.04908 0.05104 = 0.06527 0.00786 0.03364 0.00983 AFIX 137 H6A 2 0.627693 0.632822 0.510864 11.00000 -1.50000 H6B 2 0.583263 0.740963 0.458682 11.00000 -1.50000 H6C 2 0.665112 0.762048 0.523549 11.00000 -1.50000 AFIX 0 C7 1 0.612668 0.582519 0.380837 11.00000 0.03969 0.05754 = 0.04919 0.00227 -0.00657 -0.00039 AFIX 137 H7A 2 0.630660 0.563906 0.345355 11.00000 -1.50000 H7B 2 0.562475 0.616633 0.355843 11.00000 -1.50000 H7C 2 0.611189 0.509446 0.406016 11.00000 -1.50000 AFIX 0 C8 1 0.666411 0.785161 0.393773 11.00000 0.06740 0.04094 = 0.06061 0.02340 0.02619 0.01739 AFIX 137 H8A 2 0.695097 0.848470 0.427575 11.00000 -1.50000 H8B 2 0.615100 0.812272 0.364049 11.00000 -1.50000 H8C 2 0.689299 0.765773 0.362329 11.00000 -1.50000 AFIX 0 C9 1 0.796365 0.588031 0.416101 11.00000 0.06628 0.04829 = 0.04944 0.01026 0.04348 0.00190 AFIX 137 H9A 2 0.843771 0.544706 0.435787 11.00000 -1.50000 H9B 2 0.803651 0.668853 0.402606 11.00000 -1.50000 H9C 2 0.759435 0.546348 0.373163 11.00000 -1.50000 AFIX 0 C10 1 0.670713 0.379350 0.653531 11.00000 0.03692 0.04884 = 0.03145 -0.00681 0.02037 0.00456 C11 1 0.741423 0.333237 0.717973 11.00000 0.07278 0.14911 = 0.03343 -0.02415 0.01215 0.04316 AFIX 137 H11A 2 0.748445 0.374993 0.762153 11.00000 -1.50000 H11B 2 0.784544 0.347662 0.709177 11.00000 -1.50000 H11C 2 0.736525 0.247551 0.723823 11.00000 -1.50000 AFIX 0 C12 1 0.603819 0.357727 0.667831 11.00000 0.07050 0.09015 = 0.06101 -0.01288 0.05346 -0.00854 AFIX 137 H12A 2 0.609596 0.404363 0.710039 11.00000 -1.50000 H12B 2 0.600876 0.272854 0.677319 11.00000 -1.50000 H12C 2 0.558052 0.382088 0.625312 11.00000 -1.50000 AFIX 0 C13 1 0.678489 0.514198 0.649643 11.00000 0.13966 0.05943 = 0.08450 -0.03143 0.08368 -0.02158 AFIX 137 H13A 2 0.629722 0.548883 0.617908 11.00000 -1.50000 H13B 2 0.713484 0.531913 0.630185 11.00000 -1.50000 H13C 2 0.697250 0.548309 0.698343 11.00000 -1.50000 AFIX 0 C14 1 0.655341 0.138925 0.564241 11.00000 0.04453 0.03338 = 0.03600 0.00309 0.02772 -0.00070 C15 1 0.603694 0.088028 0.593974 11.00000 0.15795 0.06116 = 0.15557 -0.01356 0.13396 -0.03379 AFIX 137 H15A 2 0.622024 0.112249 0.644665 11.00000 -1.50000 H15B 2 0.603194 0.000874 0.590951 11.00000 -1.50000 H15C 2 0.553038 0.118613 0.565202 11.00000 -1.50000 AFIX 0 C16 1 0.732126 0.084029 0.608948 11.00000 0.08384 0.04013 = 0.07581 0.01516 0.01055 0.01100 AFIX 137 H16A 2 0.765651 0.108836 0.589023 11.00000 -1.50000 H16B 2 0.727890 -0.003019 0.607226 11.00000 -1.50000 H16C 2 0.752185 0.110988 0.659327 11.00000 -1.50000 AFIX 0 C17 1 0.627773 0.091307 0.487751 11.00000 0.10666 0.03727 = 0.04831 -0.01273 0.03716 -0.00830 AFIX 137 H17A 2 0.577569 0.121963 0.456960 11.00000 -1.50000 H17B 2 0.626409 0.004063 0.488578 11.00000 -1.50000 H17C 2 0.661547 0.117155 0.468340 11.00000 -1.50000 AFIX 0 C18 1 0.561836 0.359633 0.492612 11.00000 0.03285 0.04681 = 0.03876 0.00084 0.01484 0.00493 AFIX 137 H18A 2 0.556181 0.445663 0.496517 11.00000 -1.50000 H18B 2 0.524065 0.317309 0.501154 11.00000 -1.50000 H18C 2 0.555460 0.340686 0.443974 11.00000 -1.50000 AFIX 0 C19 1 0.729417 0.297091 0.425841 11.00000 0.03188 0.02069 = 0.02345 0.00694 0.01242 -0.00745 C20 1 0.782269 0.233650 0.400923 11.00000 0.02967 0.02789 = 0.02202 0.00051 0.01461 -0.00118 C21 1 0.864977 0.257704 0.448699 11.00000 0.03303 0.04401 = 0.03221 -0.00785 0.01808 -0.00543 AFIX 23 H21A 2 0.878618 0.235010 0.499361 11.00000 -1.20000 H21B 2 0.875138 0.343828 0.447836 11.00000 -1.20000 AFIX 0 C22 1 0.912511 0.186010 0.421599 11.00000 0.02886 0.06589 = 0.04104 -0.01699 0.01987 -0.00422 AFIX 13 H22 2 0.966493 0.203045 0.453327 11.00000 -1.20000 AFIX 0 C23 1 0.897951 0.052987 0.424552 11.00000 0.04906 0.06263 = 0.04303 -0.00841 0.02520 0.01834 AFIX 23 H23A 2 0.928824 0.006407 0.407761 11.00000 -1.20000 H23B 2 0.911717 0.029299 0.475089 11.00000 -1.20000 AFIX 0 C24 1 0.815940 0.027083 0.376428 11.00000 0.05307 0.02827 = 0.05704 -0.00549 0.03475 0.00189 AFIX 13 H24 2 0.806444 -0.059926 0.378536 11.00000 -1.20000 AFIX 0 C25 1 0.769263 0.098040 0.403678 11.00000 0.03510 0.03378 = 0.03882 -0.00031 0.02430 -0.00014 AFIX 23 H25A 2 0.782755 0.074344 0.454155 11.00000 -1.20000 H25B 2 0.715811 0.079772 0.373332 11.00000 -1.20000 AFIX 0 C26 1 0.892036 0.222125 0.343546 11.00000 0.05079 0.07007 = 0.05129 -0.01183 0.03898 -0.00713 AFIX 23 H26A 2 0.922978 0.177353 0.326054 11.00000 -1.20000 H26B 2 0.901292 0.308290 0.341333 11.00000 -1.20000 AFIX 0 C27 1 0.808793 0.194057 0.295565 11.00000 0.05462 0.06318 = 0.02907 -0.00043 0.02677 0.00496 AFIX 13 H27 2 0.794778 0.216818 0.244317 11.00000 -1.20000 AFIX 0 C28 1 0.795004 0.061722 0.298867 11.00000 0.04811 0.06530 = 0.04672 -0.02315 0.02917 -0.00333 AFIX 23 H28A 2 0.741778 0.043423 0.267397 11.00000 -1.20000 H28B 2 0.825263 0.015539 0.281174 11.00000 -1.20000 AFIX 0 C29 1 0.762367 0.266472 0.322398 11.00000 0.04908 0.04850 = 0.02945 0.00592 0.02431 0.00451 AFIX 23 H29A 2 0.708756 0.250933 0.290976 11.00000 -1.20000 H29B 2 0.771569 0.352468 0.319467 11.00000 -1.20000 AFIX 0 C30 1 0.418189 0.291616 0.258996 11.00000 0.03365 0.07925 = 0.04848 -0.01643 0.01929 -0.00281 AFIX 23 H30A 2 0.396047 0.258657 0.209230 11.00000 -1.20000 H30B 2 0.379629 0.338281 0.264862 11.00000 -1.20000 AFIX 0 C31 1 0.447409 0.191961 0.314632 11.00000 0.05021 0.09792 = 0.03651 0.00077 0.02242 -0.01358 AFIX 23 H31A 2 0.462963 0.225194 0.363671 11.00000 -1.20000 H31B 2 0.407167 0.133382 0.304639 11.00000 -1.20000 AFIX 0 C32 1 0.487854 0.037198 0.262776 11.00000 0.07088 0.04845 = 0.05976 -0.00031 0.01676 -0.02442 AFIX 23 H32A 2 0.445374 0.059688 0.215962 11.00000 -1.20000 H32B 2 0.473462 -0.032906 0.282546 11.00000 -1.20000 AFIX 0 C33 1 0.555788 0.010520 0.253184 11.00000 0.05945 0.04253 = 0.06767 0.01624 0.00949 -0.00331 AFIX 23 H33A 2 0.596069 -0.018910 0.299564 11.00000 -1.20000 H33B 2 0.543940 -0.053121 0.216492 11.00000 -1.20000 AFIX 0 C34 1 0.544072 0.136897 0.155651 11.00000 0.06249 0.06336 = 0.04098 -0.00822 0.02397 -0.00211 AFIX 23 H34A 2 0.489452 0.131427 0.137566 11.00000 -1.20000 H34B 2 0.559193 0.078205 0.129216 11.00000 -1.20000 AFIX 0 C35 1 0.565556 0.259679 0.145019 11.00000 0.05159 0.06042 = 0.04421 -0.00293 0.02660 -0.00182 AFIX 23 H35A 2 0.619300 0.261143 0.158065 11.00000 -1.20000 H35B 2 0.537286 0.281882 0.093256 11.00000 -1.20000 AFIX 0 C36 1 0.475944 0.387124 0.155107 11.00000 0.04444 0.05829 = 0.04192 0.00916 0.01606 -0.00394 AFIX 23 H36A 2 0.440793 0.319965 0.133725 11.00000 -1.20000 H36B 2 0.468197 0.445011 0.116271 11.00000 -1.20000 AFIX 0 C37 1 0.464167 0.445723 0.214194 11.00000 0.05271 0.05096 = 0.04863 -0.00076 0.01648 0.01016 AFIX 23 H37A 2 0.497198 0.516028 0.232705 11.00000 -1.20000 H37B 2 0.411903 0.473287 0.194537 11.00000 -1.20000 AFIX 0 LI1 3 0.574537 0.260549 0.296388 11.00000 0.03657 0.04743 = 0.03514 -0.00042 0.00951 -0.00455 HKLF 4 REM mo_dimitry820b_0m_a.res in P2(1)/n REM R1 = 0.0453 for 3970 Fo > 4sig(Fo) and 0.1067 for all 6523 data REM 429 parameters refined using 416 restraints END WGHT 0.0321 0.0000 REM Highest difference peak 0.999, deepest hole -0.805, 1-sigma level 0.095 Q1 1 0.6805 0.3772 0.3757 11.00000 0.05 1.00 Q2 1 0.7796 0.2349 0.5399 11.00000 0.05 0.57 Q3 1 0.7548 0.1560 0.4991 11.00000 0.05 0.57 Q4 1 0.8017 0.3341 0.5188 11.00000 0.05 0.55 Q5 1 0.8390 0.3699 0.5635 11.00000 0.05 0.48 Q6 1 0.6637 0.4394 0.5661 11.00000 0.05 0.46 Q7 1 0.5183 0.3680 0.2210 11.00000 0.05 0.46 Q8 1 0.7047 0.4009 0.5184 11.00000 0.05 0.44 Q9 1 0.7649 0.3311 0.5567 11.00000 0.05 0.44 Q10 1 0.7013 0.3336 0.5511 11.00000 0.05 0.42 Q11 1 0.5638 0.1162 0.5400 11.00000 0.05 0.41 Q12 1 0.6978 0.0878 0.6463 11.00000 0.05 0.40 Q13 1 0.7347 0.5074 0.5214 11.00000 0.05 0.39 Q14 1 0.8162 0.5040 0.5698 11.00000 0.05 0.39 Q15 1 0.8840 0.3002 0.5105 11.00000 0.05 0.38 Q16 1 0.3651 0.3786 0.1682 11.00000 0.05 0.38 Q17 1 0.5588 0.0580 0.2989 11.00000 0.05 0.38 Q18 1 0.6978 0.3403 0.5076 11.00000 0.05 0.37 ; _shelx_res_checksum 38986 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Sn1 Sn 0.77435(2) 0.37545(4) 0.54129(2) 0.02560(12) Uani 1 1 d . U . . . Si1 Si 0.76202(7) 0.59612(14) 0.48716(8) 0.0298(4) Uani 1 1 d . U . . . Si2 Si 0.65809(7) 0.31179(15) 0.56255(8) 0.0292(4) Uani 1 1 d . U . . . O1 O 0.66252(17) 0.2970(3) 0.38208(18) 0.0343(10) Uani 1 1 d . U . . . O2 O 0.48001(18) 0.3638(4) 0.2717(2) 0.0479(11) Uani 1 1 d . U . . . O3 O 0.5089(2) 0.1340(4) 0.3125(2) 0.0582(12) Uani 1 1 d . U . . . O4 O 0.58135(19) 0.1148(4) 0.2305(2) 0.0529(11) Uani 1 1 d . U . . . O5 O 0.55087(18) 0.3454(4) 0.1886(2) 0.0448(11) Uani 1 1 d . U . . . C1 C 0.8360(3) 0.6943(5) 0.5623(3) 0.0415(15) Uani 1 1 d . U . . . C2 C 0.8277(4) 0.6910(6) 0.6321(3) 0.068(2) Uani 1 1 d . U . . . H2A H 0.7796 0.7258 0.6229 0.102 Uiso 1 1 calc R U . . . H2B H 0.8681 0.7368 0.6699 0.102 Uiso 1 1 calc R U . . . H2C H 0.8299 0.6082 0.6480 0.102 Uiso 1 1 calc R U . . . C3 C 0.8348(4) 0.8240(6) 0.5409(4) 0.074(2) Uani 1 1 d . U . . . H3A H 0.8367 0.8285 0.4946 0.112 Uiso 1 1 calc R U . . . H3B H 0.8781 0.8654 0.5783 0.112 Uiso 1 1 calc R U . . . H3C H 0.7889 0.8618 0.5360 0.112 Uiso 1 1 calc R U . . . C4 C 0.9128(3) 0.6427(6) 0.5806(4) 0.070(2) Uani 1 1 d . U . . . H4A H 0.9140 0.5581 0.5928 0.105 Uiso 1 1 calc R U . . . H4B H 0.9510 0.6856 0.6221 0.105 Uiso 1 1 calc R U . . . H4C H 0.9226 0.6514 0.5387 0.105 Uiso 1 1 calc R U . . . C5 C 0.6660(3) 0.6737(5) 0.4367(3) 0.0389(15) Uani 1 1 d . U . . . C6 C 0.6326(3) 0.7052(6) 0.4869(3) 0.0522(18) Uani 1 1 d . U . . . H6A H 0.6277 0.6328 0.5109 0.078 Uiso 1 1 calc R U . . . H6B H 0.5833 0.7410 0.4587 0.078 Uiso 1 1 calc R U . . . H6C H 0.6651 0.7620 0.5235 0.078 Uiso 1 1 calc R U . . . C7 C 0.6127(3) 0.5825(5) 0.3808(3) 0.059(2) Uani 1 1 d . U . . . H7A H 0.6307 0.5639 0.3454 0.089 Uiso 1 1 calc R U . . . H7B H 0.5625 0.6166 0.3558 0.089 Uiso 1 1 calc R U . . . H7C H 0.6112 0.5094 0.4060 0.089 Uiso 1 1 calc R U . . . C8 C 0.6664(3) 0.7852(5) 0.3938(3) 0.0575(19) Uani 1 1 d . U . . . H8A H 0.6951 0.8485 0.4276 0.086 Uiso 1 1 calc R U . . . H8B H 0.6151 0.8123 0.3640 0.086 Uiso 1 1 calc R U . . . H8C H 0.6893 0.7658 0.3623 0.086 Uiso 1 1 calc R U . . . C9 C 0.7964(3) 0.5880(5) 0.4161(3) 0.0481(17) Uani 1 1 d . U . . . H9A H 0.8438 0.5447 0.4358 0.072 Uiso 1 1 calc R U . . . H9B H 0.8037 0.6689 0.4026 0.072 Uiso 1 1 calc R U . . . H9C H 0.7594 0.5463 0.3732 0.072 Uiso 1 1 calc R U . . . C10 C 0.6707(3) 0.3793(6) 0.6535(3) 0.0372(14) Uani 1 1 d . U . . . C11 C 0.7414(3) 0.3332(7) 0.7180(3) 0.090(3) Uani 1 1 d . U . . . H11A H 0.7484 0.3750 0.7622 0.135 Uiso 1 1 calc R U . . . H11B H 0.7845 0.3477 0.7092 0.135 Uiso 1 1 calc R U . . . H11C H 0.7365 0.2476 0.7238 0.135 Uiso 1 1 calc R U . . . C12 C 0.6038(3) 0.3577(7) 0.6678(3) 0.065(2) Uani 1 1 d . U . . . H12A H 0.6096 0.4044 0.7100 0.097 Uiso 1 1 calc R U . . . H12B H 0.6009 0.2729 0.6773 0.097 Uiso 1 1 calc R U . . . H12C H 0.5581 0.3821 0.6253 0.097 Uiso 1 1 calc R U . . . C13 C 0.6785(4) 0.5142(6) 0.6496(4) 0.082(2) Uani 1 1 d . U . . . H13A H 0.6297 0.5489 0.6179 0.123 Uiso 1 1 calc R U . . . H13B H 0.7135 0.5319 0.6302 0.123 Uiso 1 1 calc R U . . . H13C H 0.6972 0.5483 0.6983 0.123 Uiso 1 1 calc R U . . . C14 C 0.6553(3) 0.1389(5) 0.5642(3) 0.0344(13) Uani 1 1 d . U . . . C15 C 0.6037(4) 0.0880(7) 0.5940(5) 0.101(3) Uani 1 1 d . U . . . H15A H 0.6220 0.1122 0.6447 0.151 Uiso 1 1 calc R U . . . H15B H 0.6032 0.0009 0.5910 0.151 Uiso 1 1 calc R U . . . H15C H 0.5530 0.1186 0.5652 0.151 Uiso 1 1 calc R U . . . C16 C 0.7321(3) 0.0840(6) 0.6089(4) 0.077(2) Uani 1 1 d . U . . . H16A H 0.7657 0.1088 0.5890 0.115 Uiso 1 1 calc R U . . . H16B H 0.7279 -0.0030 0.6072 0.115 Uiso 1 1 calc R U . . . H16C H 0.7522 0.1110 0.6593 0.115 Uiso 1 1 calc R U . . . C17 C 0.6278(4) 0.0913(5) 0.4878(3) 0.063(2) Uani 1 1 d . U . . . H17A H 0.5776 0.1220 0.4570 0.095 Uiso 1 1 calc R U . . . H17B H 0.6264 0.0041 0.4886 0.095 Uiso 1 1 calc R U . . . H17C H 0.6615 0.1172 0.4683 0.095 Uiso 1 1 calc R U . . . C18 C 0.5618(2) 0.3596(5) 0.4926(3) 0.0401(15) Uani 1 1 d . U . . . H18A H 0.5562 0.4457 0.4965 0.060 Uiso 1 1 calc R U . . . H18B H 0.5241 0.3173 0.5012 0.060 Uiso 1 1 calc R U . . . H18C H 0.5555 0.3407 0.4440 0.060 Uiso 1 1 calc R U . . . C19 C 0.7294(3) 0.2971(5) 0.4258(3) 0.0254(12) Uani 1 1 d . U . . . C20 C 0.7823(2) 0.2337(5) 0.4009(3) 0.0254(12) Uani 1 1 d . U . . . C21 C 0.8650(2) 0.2577(5) 0.4487(3) 0.0352(15) Uani 1 1 d . U . . . H21A H 0.8786 0.2350 0.4994 0.042 Uiso 1 1 calc R U . . . H21B H 0.8751 0.3438 0.4478 0.042 Uiso 1 1 calc R U . . . C22 C 0.9125(3) 0.1860(6) 0.4216(3) 0.0438(16) Uani 1 1 d . U . . . H22 H 0.9665 0.2030 0.4533 0.053 Uiso 1 1 calc R U . . . C23 C 0.8980(3) 0.0530(6) 0.4246(3) 0.0500(17) Uani 1 1 d . U . . . H23A H 0.9288 0.0064 0.4078 0.060 Uiso 1 1 calc R U . . . H23B H 0.9117 0.0293 0.4751 0.060 Uiso 1 1 calc R U . . . C24 C 0.8159(3) 0.0271(5) 0.3764(3) 0.0424(15) Uani 1 1 d . U . . . H24 H 0.8064 -0.0599 0.3785 0.051 Uiso 1 1 calc R U . . . C25 C 0.7693(3) 0.0980(5) 0.4037(3) 0.0331(14) Uani 1 1 d . U . . . H25A H 0.7828 0.0743 0.4542 0.040 Uiso 1 1 calc R U . . . H25B H 0.7158 0.0798 0.3733 0.040 Uiso 1 1 calc R U . . . C26 C 0.8920(3) 0.2221(6) 0.3435(3) 0.0514(17) Uani 1 1 d . U . . . H26A H 0.9230 0.1774 0.3261 0.062 Uiso 1 1 calc R U . . . H26B H 0.9013 0.3083 0.3413 0.062 Uiso 1 1 calc R U . . . C27 C 0.8088(3) 0.1941(6) 0.2956(3) 0.0460(16) Uani 1 1 d . U . . . H27 H 0.7948 0.2168 0.2443 0.055 Uiso 1 1 calc R U . . . C28 C 0.7950(3) 0.0617(6) 0.2989(3) 0.0505(17) Uani 1 1 d . U . . . H28A H 0.7418 0.0434 0.2674 0.061 Uiso 1 1 calc R U . . . H28B H 0.8253 0.0155 0.2812 0.061 Uiso 1 1 calc R U . . . C29 C 0.7624(3) 0.2665(5) 0.3224(3) 0.0399(15) Uani 1 1 d . U . . . H29A H 0.7088 0.2509 0.2910 0.048 Uiso 1 1 calc R U . . . H29B H 0.7716 0.3525 0.3195 0.048 Uiso 1 1 calc R U . . . C30 C 0.4182(3) 0.2916(6) 0.2590(3) 0.0536(18) Uani 1 1 d . U . . . H30A H 0.3960 0.2587 0.2092 0.064 Uiso 1 1 calc R U . . . H30B H 0.3796 0.3383 0.2649 0.064 Uiso 1 1 calc R U . . . C31 C 0.4474(3) 0.1920(7) 0.3146(3) 0.0605(19) Uani 1 1 d . U . . . H31A H 0.4630 0.2252 0.3637 0.073 Uiso 1 1 calc R U . . . H31B H 0.4072 0.1334 0.3046 0.073 Uiso 1 1 calc R U . . . C32 C 0.4879(3) 0.0372(6) 0.2628(4) 0.065(2) Uani 1 1 d . U . . . H32A H 0.4454 0.0597 0.2160 0.078 Uiso 1 1 calc R U . . . H32B H 0.4735 -0.0329 0.2825 0.078 Uiso 1 1 calc R U . . . C33 C 0.5558(3) 0.0105(6) 0.2532(4) 0.064(2) Uani 1 1 d . U . . . H33A H 0.5961 -0.0189 0.2996 0.077 Uiso 1 1 calc R U . . . H33B H 0.5439 -0.0531 0.2165 0.077 Uiso 1 1 calc R U . . . C34 C 0.5441(3) 0.1369(6) 0.1557(3) 0.0555(17) Uani 1 1 d . U . . . H34A H 0.4895 0.1314 0.1376 0.067 Uiso 1 1 calc R U . . . H34B H 0.5592 0.0782 0.1292 0.067 Uiso 1 1 calc R U . . . C35 C 0.5656(3) 0.2597(6) 0.1450(3) 0.0503(17) Uani 1 1 d . U . . . H35A H 0.6193 0.2611 0.1581 0.060 Uiso 1 1 calc R U . . . H35B H 0.5373 0.2819 0.0933 0.060 Uiso 1 1 calc R U . . . C36 C 0.4759(3) 0.3871(6) 0.1551(3) 0.0496(16) Uani 1 1 d . U . . . H36A H 0.4408 0.3200 0.1337 0.060 Uiso 1 1 calc R U . . . H36B H 0.4682 0.4450 0.1163 0.060 Uiso 1 1 calc R U . . . C37 C 0.4642(3) 0.4457(6) 0.2142(3) 0.0533(17) Uani 1 1 d . U . . . H37A H 0.4972 0.5160 0.2327 0.064 Uiso 1 1 calc R U . . . H37B H 0.4119 0.4733 0.1945 0.064 Uiso 1 1 calc R U . . . Li1 Li 0.5745(5) 0.2605(9) 0.2964(5) 0.042(2) Uani 1 1 d . U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sn1 0.02676(17) 0.0279(2) 0.0224(2) 0.0003(2) 0.01146(14) 0.0010(2) Si1 0.0323(7) 0.0278(11) 0.0284(9) 0.0013(7) 0.0131(7) -0.0003(7) Si2 0.0296(7) 0.0335(10) 0.0287(9) -0.0004(8) 0.0170(7) -0.0008(7) O1 0.0286(17) 0.046(3) 0.024(2) -0.0026(19) 0.0081(16) 0.0057(17) O2 0.0391(19) 0.062(3) 0.037(2) -0.009(2) 0.0121(18) -0.004(2) O3 0.051(2) 0.068(3) 0.039(3) 0.007(2) 0.006(2) -0.020(2) O4 0.047(2) 0.052(3) 0.049(3) 0.002(2) 0.0116(19) 0.002(2) O5 0.043(2) 0.046(3) 0.038(2) 0.003(2) 0.0117(19) -0.0031(19) C1 0.045(3) 0.036(4) 0.036(3) -0.001(3) 0.012(3) -0.012(3) C2 0.081(4) 0.070(5) 0.038(4) -0.018(4) 0.015(4) -0.024(4) C3 0.085(5) 0.038(4) 0.072(5) 0.001(4) 0.011(4) -0.021(4) C4 0.035(3) 0.077(6) 0.083(5) 0.004(5) 0.013(3) -0.013(3) C5 0.039(3) 0.032(4) 0.038(4) 0.007(3) 0.011(3) 0.003(3) C6 0.049(3) 0.051(5) 0.065(5) 0.008(4) 0.034(3) 0.010(3) C7 0.040(3) 0.058(5) 0.049(4) 0.002(3) -0.007(3) 0.000(3) C8 0.067(4) 0.041(4) 0.061(5) 0.023(3) 0.026(4) 0.017(3) C9 0.066(4) 0.048(5) 0.049(4) 0.010(3) 0.043(3) 0.002(3) C10 0.037(3) 0.049(4) 0.031(3) -0.007(3) 0.020(2) 0.005(3) C11 0.073(4) 0.149(8) 0.033(4) -0.024(4) 0.012(3) 0.043(5) C12 0.071(4) 0.090(6) 0.061(5) -0.013(4) 0.053(4) -0.009(4) C13 0.140(6) 0.059(5) 0.085(6) -0.031(4) 0.084(5) -0.022(5) C14 0.045(3) 0.033(3) 0.036(3) 0.003(3) 0.028(3) -0.001(3) C15 0.158(7) 0.061(6) 0.156(8) -0.014(5) 0.134(7) -0.034(5) C16 0.084(4) 0.040(5) 0.076(5) 0.015(4) 0.011(4) 0.011(4) C17 0.107(5) 0.037(5) 0.048(4) -0.013(3) 0.037(4) -0.008(4) C18 0.033(2) 0.047(4) 0.039(3) 0.001(3) 0.015(2) 0.005(3) C19 0.032(3) 0.021(3) 0.023(3) 0.007(2) 0.012(2) -0.007(2) C20 0.030(2) 0.028(3) 0.022(3) 0.001(3) 0.015(2) -0.001(2) C21 0.033(3) 0.044(4) 0.032(3) -0.008(3) 0.018(3) -0.005(3) C22 0.029(3) 0.066(4) 0.041(4) -0.017(3) 0.020(3) -0.004(3) C23 0.049(3) 0.063(4) 0.043(4) -0.008(3) 0.025(3) 0.018(3) C24 0.053(3) 0.028(4) 0.057(4) -0.005(3) 0.035(3) 0.002(3) C25 0.035(3) 0.034(4) 0.039(3) 0.000(3) 0.024(3) 0.000(2) C26 0.051(3) 0.070(5) 0.051(4) -0.012(3) 0.039(3) -0.007(3) C27 0.055(3) 0.063(4) 0.029(3) 0.000(3) 0.027(3) 0.005(3) C28 0.048(3) 0.065(4) 0.047(4) -0.023(4) 0.029(3) -0.003(3) C29 0.049(3) 0.048(4) 0.029(3) 0.006(3) 0.024(3) 0.005(3) C30 0.034(3) 0.079(5) 0.048(4) -0.016(4) 0.019(3) -0.003(3) C31 0.050(4) 0.098(6) 0.037(4) 0.001(4) 0.022(3) -0.014(4) C32 0.071(4) 0.048(5) 0.060(5) 0.000(4) 0.017(4) -0.024(4) C33 0.059(4) 0.043(4) 0.068(5) 0.016(4) 0.009(4) -0.003(3) C34 0.062(4) 0.063(4) 0.041(4) -0.008(4) 0.024(3) -0.002(4) C35 0.052(3) 0.060(5) 0.044(4) -0.003(3) 0.027(3) -0.002(3) C36 0.044(3) 0.058(5) 0.042(4) 0.009(3) 0.016(3) -0.004(3) C37 0.053(3) 0.051(5) 0.049(4) -0.001(3) 0.016(3) 0.010(3) Li1 0.037(4) 0.047(5) 0.035(4) 0.000(4) 0.010(4) -0.005(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C19 Sn1 Si2 96.35(12) . . ? C19 Sn1 Si1 90.02(13) . . ? Si2 Sn1 Si1 113.27(5) . . ? C9 Si1 C1 103.4(3) . . ? C9 Si1 C5 103.4(3) . . ? C1 Si1 C5 113.1(3) . . ? C9 Si1 Sn1 106.50(19) . . ? C1 Si1 Sn1 107.37(19) . . ? C5 Si1 Sn1 121.30(19) . . ? C18 Si2 C10 105.5(2) . . ? C18 Si2 C14 105.6(2) . . ? C10 Si2 C14 111.4(3) . . ? C18 Si2 Sn1 117.84(19) . . ? C10 Si2 Sn1 108.70(17) . . ? C14 Si2 Sn1 107.72(17) . . ? C19 O1 Li1 158.4(5) . . ? C30 O2 C37 112.0(4) . . ? C30 O2 Li1 111.0(4) . . ? C37 O2 Li1 113.2(5) . . ? C31 O3 C32 113.4(4) . . ? C31 O3 Li1 108.8(5) . . ? C32 O3 Li1 114.1(5) . . ? C34 O4 C33 114.5(5) . . ? C34 O4 Li1 113.9(4) . . ? C33 O4 Li1 105.7(5) . . ? C36 O5 C35 113.0(4) . . ? C36 O5 Li1 108.5(4) . . ? C35 O5 Li1 109.1(4) . . ? C3 C1 C4 108.3(5) . . ? C3 C1 C2 107.8(6) . . ? C4 C1 C2 107.0(5) . . ? C3 C1 Si1 114.0(4) . . ? C4 C1 Si1 107.7(4) . . ? C2 C1 Si1 111.7(4) . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C1 C4 H4A 109.5 . . ? C1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C6 C5 C8 109.2(5) . . ? C6 C5 C7 107.0(5) . . ? C8 C5 C7 106.8(5) . . ? C6 C5 Si1 112.5(4) . . ? C8 C5 Si1 114.2(4) . . ? C7 C5 Si1 106.7(4) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C5 C7 H7A 109.5 . . ? C5 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C5 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C5 C8 H8A 109.5 . . ? C5 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C5 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? Si1 C9 H9A 109.5 . . ? Si1 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? Si1 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C12 C10 C13 106.8(5) . . ? C12 C10 C11 109.3(5) . . ? C13 C10 C11 107.7(5) . . ? C12 C10 Si2 113.1(4) . . ? C13 C10 Si2 107.9(4) . . ? C11 C10 Si2 111.9(4) . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C10 C13 H13A 109.5 . . ? C10 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C10 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C17 C14 C16 106.2(5) . . ? C17 C14 C15 107.2(5) . . ? C16 C14 C15 106.9(5) . . ? C17 C14 Si2 109.4(4) . . ? C16 C14 Si2 112.7(4) . . ? C15 C14 Si2 114.0(4) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? Si2 C18 H18A 109.5 . . ? Si2 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? Si2 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O1 C19 C20 116.1(4) . . ? O1 C19 Sn1 122.8(4) . . ? C20 C19 Sn1 121.0(3) . . ? C21 C20 C29 109.0(5) . . ? C21 C20 C25 107.6(4) . . ? C29 C20 C25 108.0(4) . . ? C21 C20 C19 114.6(4) . . ? C29 C20 C19 110.9(4) . . ? C25 C20 C19 106.5(4) . . ? C20 C21 C22 110.4(4) . . ? C20 C21 H21A 109.6 . . ? C22 C21 H21A 109.6 . . ? C20 C21 H21B 109.6 . . ? C22 C21 H21B 109.6 . . ? H21A C21 H21B 108.1 . . ? C23 C22 C26 109.7(5) . . ? C23 C22 C21 109.4(5) . . ? C26 C22 C21 109.6(5) . . ? C23 C22 H22 109.4 . . ? C26 C22 H22 109.4 . . ? C21 C22 H22 109.4 . . ? C24 C23 C22 109.4(5) . . ? C24 C23 H23A 109.8 . . ? C22 C23 H23A 109.8 . . ? C24 C23 H23B 109.8 . . ? C22 C23 H23B 109.8 . . ? H23A C23 H23B 108.2 . . ? C28 C24 C23 109.9(5) . . ? C28 C24 C25 109.8(5) . . ? C23 C24 C25 109.1(5) . . ? C28 C24 H24 109.3 . . ? C23 C24 H24 109.3 . . ? C25 C24 H24 109.3 . . ? C24 C25 C20 110.8(4) . . ? C24 C25 H25A 109.5 . . ? C20 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? C20 C25 H25B 109.5 . . ? H25A C25 H25B 108.1 . . ? C22 C26 C27 108.4(5) . . ? C22 C26 H26A 110.0 . . ? C27 C26 H26A 110.0 . . ? C22 C26 H26B 110.0 . . ? C27 C26 H26B 110.0 . . ? H26A C26 H26B 108.4 . . ? C28 C27 C29 110.5(5) . . ? C28 C27 C26 109.8(5) . . ? C29 C27 C26 108.9(5) . . ? C28 C27 H27 109.2 . . ? C29 C27 H27 109.2 . . ? C26 C27 H27 109.2 . . ? C24 C28 C27 109.3(5) . . ? C24 C28 H28A 109.8 . . ? C27 C28 H28A 109.8 . . ? C24 C28 H28B 109.8 . . ? C27 C28 H28B 109.8 . . ? H28A C28 H28B 108.3 . . ? C27 C29 C20 110.7(5) . . ? C27 C29 H29A 109.5 . . ? C20 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? C20 C29 H29B 109.5 . . ? H29A C29 H29B 108.1 . . ? O2 C30 C31 106.2(4) . . ? O2 C30 H30A 110.5 . . ? C31 C30 H30A 110.5 . . ? O2 C30 H30B 110.5 . . ? C31 C30 H30B 110.5 . . ? H30A C30 H30B 108.7 . . ? O3 C31 C30 110.8(5) . . ? O3 C31 H31A 109.5 . . ? C30 C31 H31A 109.5 . . ? O3 C31 H31B 109.5 . . ? C30 C31 H31B 109.5 . . ? H31A C31 H31B 108.1 . . ? O3 C32 C33 105.1(5) . . ? O3 C32 H32A 110.7 . . ? C33 C32 H32A 110.7 . . ? O3 C32 H32B 110.7 . . ? C33 C32 H32B 110.7 . . ? H32A C32 H32B 108.8 . . ? O4 C33 C32 111.4(5) . . ? O4 C33 H33A 109.3 . . ? C32 C33 H33A 109.3 . . ? O4 C33 H33B 109.3 . . ? C32 C33 H33B 109.3 . . ? H33A C33 H33B 108.0 . . ? O4 C34 C35 106.4(5) . . ? O4 C34 H34A 110.5 . . ? C35 C34 H34A 110.5 . . ? O4 C34 H34B 110.5 . . ? C35 C34 H34B 110.5 . . ? H34A C34 H34B 108.6 . . ? O5 C35 C34 111.6(5) . . ? O5 C35 H35A 109.3 . . ? C34 C35 H35A 109.3 . . ? O5 C35 H35B 109.3 . . ? C34 C35 H35B 109.3 . . ? H35A C35 H35B 108.0 . . ? O5 C36 C37 105.9(5) . . ? O5 C36 H36A 110.6 . . ? C37 C36 H36A 110.6 . . ? O5 C36 H36B 110.6 . . ? C37 C36 H36B 110.6 . . ? H36A C36 H36B 108.7 . . ? O2 C37 C36 110.1(5) . . ? O2 C37 H37A 109.6 . . ? C36 C37 H37A 109.6 . . ? O2 C37 H37B 109.6 . . ? C36 C37 H37B 109.6 . . ? H37A C37 H37B 108.2 . . ? O1 Li1 O3 113.0(5) . . ? O1 Li1 O2 118.0(5) . . ? O3 Li1 O2 80.9(4) . . ? O1 Li1 O4 116.8(5) . . ? O3 Li1 O4 79.3(4) . . ? O2 Li1 O4 125.2(4) . . ? O1 Li1 O5 121.2(5) . . ? O3 Li1 O5 125.7(4) . . ? O2 Li1 O5 76.6(3) . . ? O4 Li1 O5 75.1(4) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sn1 C19 2.312(5) . ? Sn1 Si2 2.6731(17) . ? Sn1 Si1 2.6836(18) . ? Si1 C9 1.895(6) . ? Si1 C1 1.935(6) . ? Si1 C5 1.937(5) . ? Si2 C18 1.894(4) . ? Si2 C10 1.939(6) . ? Si2 C14 1.942(6) . ? O1 C19 1.235(5) . ? O1 Li1 1.895(9) . ? O2 C30 1.407(7) . ? O2 C37 1.422(7) . ? O2 Li1 2.085(10) . ? O3 C31 1.419(7) . ? O3 C32 1.422(7) . ? O3 Li1 2.070(11) . ? O4 C34 1.403(6) . ? O4 C33 1.442(7) . ? O4 Li1 2.176(11) . ? O5 C36 1.423(6) . ? O5 C35 1.440(7) . ? O5 Li1 2.270(11) . ? C1 C3 1.519(8) . ? C1 C4 1.530(8) . ? C1 C2 1.530(8) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C6 1.518(8) . ? C5 C8 1.538(8) . ? C5 C7 1.552(7) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C12 1.527(7) . ? C10 C13 1.528(9) . ? C10 C11 1.532(7) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C17 1.518(8) . ? C14 C16 1.525(7) . ? C14 C15 1.542(8) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.553(7) . ? C20 C21 1.525(6) . ? C20 C29 1.533(7) . ? C20 C25 1.550(7) . ? C21 C22 1.541(7) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.528(8) . ? C22 C26 1.531(8) . ? C22 H22 1.0000 . ? C23 C24 1.519(7) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C28 1.515(8) . ? C24 C25 1.525(7) . ? C24 H24 1.0000 . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.543(7) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.518(8) . ? C27 C29 1.524(7) . ? C27 H27 1.0000 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C31 1.519(8) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.502(8) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.491(8) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.502(8) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Li1 O1 C19 C20 4.9(15) . . . . ? Li1 O1 C19 Sn1 -171.2(11) . . . . ? O1 C19 C20 C21 167.7(5) . . . . ? Sn1 C19 C20 C21 -16.1(6) . . . . ? O1 C19 C20 C29 43.8(6) . . . . ? Sn1 C19 C20 C29 -140.0(4) . . . . ? O1 C19 C20 C25 -73.4(5) . . . . ? Sn1 C19 C20 C25 102.8(4) . . . . ? C29 C20 C21 C22 -57.9(6) . . . . ? C25 C20 C21 C22 58.9(6) . . . . ? C19 C20 C21 C22 177.2(5) . . . . ? C20 C21 C22 C23 -60.4(6) . . . . ? C20 C21 C22 C26 59.9(6) . . . . ? C26 C22 C23 C24 -60.1(6) . . . . ? C21 C22 C23 C24 60.1(6) . . . . ? C22 C23 C24 C28 60.2(7) . . . . ? C22 C23 C24 C25 -60.3(7) . . . . ? C28 C24 C25 C20 -59.8(6) . . . . ? C23 C24 C25 C20 60.7(6) . . . . ? C21 C20 C25 C24 -59.5(6) . . . . ? C29 C20 C25 C24 58.0(5) . . . . ? C19 C20 C25 C24 177.1(4) . . . . ? C23 C22 C26 C27 59.6(6) . . . . ? C21 C22 C26 C27 -60.6(7) . . . . ? C22 C26 C27 C28 -59.9(7) . . . . ? C22 C26 C27 C29 61.1(7) . . . . ? C23 C24 C28 C27 -60.5(6) . . . . ? C25 C24 C28 C27 59.6(6) . . . . ? C29 C27 C28 C24 -59.7(6) . . . . ? C26 C27 C28 C24 60.5(6) . . . . ? C28 C27 C29 C20 59.7(6) . . . . ? C26 C27 C29 C20 -60.9(7) . . . . ? C21 C20 C29 C27 59.0(6) . . . . ? C25 C20 C29 C27 -57.6(6) . . . . ? C19 C20 C29 C27 -174.0(4) . . . . ? C37 O2 C30 C31 167.4(5) . . . . ? Li1 O2 C30 C31 39.8(6) . . . . ? C32 O3 C31 C30 -89.2(7) . . . . ? Li1 O3 C31 C30 39.0(6) . . . . ? O2 C30 C31 O3 -53.0(7) . . . . ? C31 O3 C32 C33 164.9(5) . . . . ? Li1 O3 C32 C33 39.5(6) . . . . ? C34 O4 C33 C32 -83.2(7) . . . . ? Li1 O4 C33 C32 43.0(6) . . . . ? O3 C32 C33 O4 -55.4(7) . . . . ? C33 O4 C34 C35 167.7(5) . . . . ? Li1 O4 C34 C35 45.9(6) . . . . ? C36 O5 C35 C34 -84.5(6) . . . . ? Li1 O5 C35 C34 36.3(6) . . . . ? O4 C34 C35 O5 -54.4(6) . . . . ? C35 O5 C36 C37 164.2(5) . . . . ? Li1 O5 C36 C37 43.1(6) . . . . ? C30 O2 C37 C36 -84.9(6) . . . . ? Li1 O2 C37 C36 41.5(6) . . . . ? O5 C36 C37 O2 -56.6(6) . . . . ? C19 O1 Li1 O3 104.3(13) . . . . ? C19 O1 Li1 O2 -164.0(10) . . . . ? C19 O1 Li1 O4 15.0(16) . . . . ? C19 O1 Li1 O5 -73.1(15) . . . . ?